CID 101174905

4,4'-(benzo[c][1,2,5]thiadiazole-4,7-diyl)dibenzaldehyde

Structural Information

Molecular Formula
C20H12N2O2S
SMILES
C1=CC(=CC=C1C=O)C2=CC=C(C3=NSN=C23)C4=CC=C(C=C4)C=O
InChI
InChI=1S/C20H12N2O2S/c23-11-13-1-5-15(6-2-13)17-9-10-18(20-19(17)21-25-22-20)16-7-3-14(12-24)4-8-16/h1-12H
InChIKey
JDMIEZMXBAUTSW-UHFFFAOYSA-N
Compound name
4-[4-(4-formylphenyl)-2,1,3-benzothiadiazol-7-yl]benzaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

19
Patents

344.06195 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.06923 180.3
[M+Na]+ 367.05117 192.7
[M-H]- 343.05467 189.9
[M+NH4]+ 362.09577 194.5
[M+K]+ 383.02511 185.1
[M+H-H2O]+ 327.05921 171.3
[M+HCOO]- 389.06015 199.3
[M+CH3COO]- 403.07580 192.4
[M+Na-2H]- 365.03662 183.0
[M]+ 344.06140 186.1
[M]- 344.06250 186.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe